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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -38.7635325 | -39.1500350 | 0.3865026 | 0.0000000 | 39.1500350 | ||||||
cm-1 | 3447.6 | 3643.0 | -195.4 | ||||||||
eV | -1054.809 | 0.427 | -1054.382 | -1065.327 | 0.452 | -1064.875 | 10.517 | -0.024 | 10.493 | 0.000 | 1065.327 |